Materials id 542067 / Rb4Ti3S14 / C2/c (15)

Phonon band structure

../../_images/mp-542067-band.png

Phonon DOS

../../_images/mp-542067-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-542067-tprops.png

POSCAR.yaml

POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.

lattice:
- [    21.0079855400000000,     0.0000000000000000,     0.1070716600000000 ] # a
- [     0.0000000000000000,     8.1129454499999998,     0.0000000000000000 ] # b
- [    -5.3645628299999997,     0.0000000000000000,    12.2516243599999992 ] # c
points:
- symbol: Rb # 1
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  mass: 85.467800
- symbol: Rb # 2
  coordinates: [  0.7981276600000000,  0.6797829000000000,  0.3892923100000000 ]
  mass: 85.467800
- symbol: Rb # 3
  coordinates: [  0.7981276600000000,  0.3202171000000000,  0.8892923100000000 ]
  mass: 85.467800
- symbol: Rb # 4
  coordinates: [  0.7018723400000000,  0.8202171000000000,  0.6107076900000000 ]
  mass: 85.467800
- symbol: Rb # 5
  coordinates: [  0.9332445200000000,  0.2387700000000000,  0.3530416400000000 ]
  mass: 85.467800
- symbol: Rb # 6
  coordinates: [  0.5667554800000000,  0.7387700000000000,  0.1469583600000000 ]
  mass: 85.467800
- symbol: Rb # 7
  coordinates: [  0.5667554800000000,  0.2612300000000000,  0.6469583600000000 ]
  mass: 85.467800
- symbol: Rb # 8
  coordinates: [  0.9332445200000000,  0.7612300000000000,  0.8530416400000000 ]
  mass: 85.467800
- symbol: Rb # 9
  coordinates: [  0.2018723400000000,  0.6797829000000000,  0.1107076900000000 ]
  mass: 85.467800
- symbol: Rb # 10
  coordinates: [  0.2981276600000000,  0.1797829000000000,  0.3892923100000000 ]
  mass: 85.467800
- symbol: Rb # 11
  coordinates: [  0.2981276600000000,  0.8202171000000000,  0.8892923100000000 ]
  mass: 85.467800
- symbol: Rb # 12
  coordinates: [  0.2018723400000000,  0.3202171000000000,  0.6107076900000000 ]
  mass: 85.467800
- symbol: Rb # 13
  coordinates: [  0.4332445200000000,  0.7387700000000000,  0.3530416400000000 ]
  mass: 85.467800
- symbol: Rb # 14
  coordinates: [  0.0667554800000000,  0.2387700000000000,  0.1469583600000000 ]
  mass: 85.467800
- symbol: Rb # 15
  coordinates: [  0.0667554800000000,  0.7612300000000000,  0.6469583600000000 ]
  mass: 85.467800
- symbol: Rb # 16
  coordinates: [  0.4332445200000000,  0.2612300000000000,  0.8530416400000000 ]
  mass: 85.467800
- symbol: Ti # 17
  coordinates: [  0.6673364899999999,  0.2437023600000000,  0.4162050700000000 ]
  mass: 47.867000
- symbol: Ti # 18
  coordinates: [  0.8326635100000001,  0.7437023600000000,  0.0837949300000000 ]
  mass: 47.867000
- symbol: Ti # 19
  coordinates: [  0.8326635100000001,  0.2562976400000000,  0.5837949300000000 ]
  mass: 47.867000
- symbol: Ti # 20
  coordinates: [  0.6673364899999999,  0.7562976400000000,  0.9162050700000000 ]
  mass: 47.867000
- symbol: Ti # 21
  coordinates: [  0.0000000000000000,  0.7354970800000000,  0.2500000000000000 ]
  mass: 47.867000
- symbol: Ti # 22
  coordinates: [  0.0000000000000000,  0.2645029200000000,  0.7500000000000000 ]
  mass: 47.867000
- symbol: Ti # 23
  coordinates: [  0.1673364900000000,  0.7437023600000000,  0.4162050700000000 ]
  mass: 47.867000
- symbol: Ti # 24
  coordinates: [  0.3326635100000000,  0.2437023600000000,  0.0837949300000000 ]
  mass: 47.867000
- symbol: Ti # 25
  coordinates: [  0.3326635100000000,  0.7562976400000000,  0.5837949300000000 ]
  mass: 47.867000
- symbol: Ti # 26
  coordinates: [  0.1673364900000000,  0.2562976400000000,  0.9162050700000000 ]
  mass: 47.867000
- symbol: Ti # 27
  coordinates: [  0.5000000000000000,  0.2354970800000000,  0.2500000000000000 ]
  mass: 47.867000
- symbol: Ti # 28
  coordinates: [  0.5000000000000000,  0.7645029200000000,  0.7500000000000000 ]
  mass: 47.867000
- symbol: S  # 29
  coordinates: [  0.5968882900000000,  0.3373430000000000,  0.2145700400000000 ]
  mass: 32.065000
- symbol: S  # 30
  coordinates: [  0.9031117100000000,  0.8373429999999999,  0.2854299600000000 ]
  mass: 32.065000
- symbol: S  # 31
  coordinates: [  0.9031117100000000,  0.1626570000000000,  0.7854299600000000 ]
  mass: 32.065000
- symbol: S  # 32
  coordinates: [  0.5968882900000000,  0.6626570000000001,  0.7145700400000000 ]
  mass: 32.065000
- symbol: S  # 33
  coordinates: [  0.7790718000000000,  0.2842148800000000,  0.3992544100000000 ]
  mass: 32.065000
- symbol: S  # 34
  coordinates: [  0.7209282000000000,  0.7842148799999999,  0.1007455900000000 ]
  mass: 32.065000
- symbol: S  # 35
  coordinates: [  0.7209282000000000,  0.2157851200000000,  0.6007455900000001 ]
  mass: 32.065000
- symbol: S  # 36
  coordinates: [  0.7790718000000000,  0.7157851200000001,  0.8992544099999999 ]
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- symbol: S  # 37
  coordinates: [  0.9318759700000000,  0.0927642400000000,  0.5836415500000000 ]
  mass: 32.065000
- symbol: S  # 38
  coordinates: [  0.5681240300000000,  0.5927642400000001,  0.9163584500000000 ]
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- symbol: S  # 39
  coordinates: [  0.5681240300000000,  0.4072357600000000,  0.4163584500000000 ]
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- symbol: S  # 40
  coordinates: [  0.9318759700000000,  0.9072357599999999,  0.0836415500000000 ]
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- symbol: S  # 41
  coordinates: [  0.6729985300000000,  0.0158668700000000,  0.8378206700000000 ]
  mass: 32.065000
- symbol: S  # 42
  coordinates: [  0.8270014700000000,  0.5158668700000000,  0.6621793300000000 ]
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- symbol: S  # 43
  coordinates: [  0.8270014700000000,  0.4841331300000000,  0.1621793300000000 ]
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- symbol: S  # 44
  coordinates: [  0.6729985300000000,  0.9841331300000000,  0.3378206700000000 ]
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- symbol: S  # 45
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- symbol: S  # 46
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- symbol: S  # 47
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  coordinates: [  0.5845785000000000,  0.9839153100000000,  0.8681076700000000 ]
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- symbol: S  # 50
  coordinates: [  0.9154215000000000,  0.4839153100000000,  0.6318923300000000 ]
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- symbol: S  # 51
  coordinates: [  0.9154215000000000,  0.5160846900000000,  0.1318923300000000 ]
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- symbol: S  # 52
  coordinates: [  0.5845785000000000,  0.0160846900000000,  0.3681076700000000 ]
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- symbol: S  # 53
  coordinates: [  0.8536127999999999,  0.0416090900000000,  0.1031400600000000 ]
  mass: 32.065000
- symbol: S  # 54
  coordinates: [  0.6463872000000001,  0.5416090900000000,  0.3968599400000000 ]
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- symbol: S  # 55
  coordinates: [  0.6463872000000001,  0.4583909100000000,  0.8968599400000000 ]
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- symbol: S  # 56
  coordinates: [  0.8536127999999999,  0.9583909100000000,  0.6031400600000000 ]
  mass: 32.065000
- symbol: S  # 57
  coordinates: [  0.0968882900000000,  0.8373429999999999,  0.2145700400000000 ]
  mass: 32.065000
- symbol: S  # 58
  coordinates: [  0.4031117100000000,  0.3373430000000000,  0.2854299600000000 ]
  mass: 32.065000
- symbol: S  # 59
  coordinates: [  0.4031117100000000,  0.6626570000000001,  0.7854299600000000 ]
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- symbol: S  # 60
  coordinates: [  0.0968882900000000,  0.1626570000000000,  0.7145700400000000 ]
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- symbol: S  # 61
  coordinates: [  0.2790718000000000,  0.7842148799999999,  0.3992544100000000 ]
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- symbol: S  # 62
  coordinates: [  0.2209282000000000,  0.2842148800000000,  0.1007455900000000 ]
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- symbol: S  # 63
  coordinates: [  0.2209282000000000,  0.7157851200000001,  0.6007455900000001 ]
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  coordinates: [  0.2790718000000000,  0.2157851200000000,  0.8992544099999999 ]
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  coordinates: [  0.4318759700000000,  0.5927642400000001,  0.5836415500000000 ]
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  coordinates: [  0.0681240300000000,  0.9072357599999999,  0.4163584500000000 ]
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  coordinates: [  0.4318759700000000,  0.4072357600000000,  0.0836415500000000 ]
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  coordinates: [  0.0390524300000000,  0.6548361500000000,  0.1083004800000000 ]
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  coordinates: [  0.4609475700000000,  0.1548361500000000,  0.3916995200000000 ]
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  coordinates: [  0.4154215000000000,  0.0160846900000000,  0.1318923300000000 ]
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  coordinates: [  0.0845785000000000,  0.5160846900000000,  0.3681076700000000 ]
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  coordinates: [  0.3536128000000000,  0.5416090900000000,  0.1031400600000000 ]
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  coordinates: [  0.1463872000000000,  0.9583909100000000,  0.8968599400000000 ]
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- symbol: S  # 84
  coordinates: [  0.3536128000000000,  0.4583909100000000,  0.6031400600000000 ]
  mass: 32.065000
poscar_order:
- 1
- 2
- 3
- 4
- 5
- 6
- 7
- 8
- 9
- 10
- 11
- 12
- 13
- 14
- 15
- 16
- 17
- 18
- 19
- 20
- 21
- 22
- 23
- 24
- 25
- 26
- 27
- 28
- 29
- 30
- 31
- 32
- 33
- 34
- 35
- 36
- 37
- 38
- 39
- 40
- 41
- 42
- 43
- 44
- 45
- 46
- 47
- 48
- 49
- 50
- 51
- 52
- 53
- 54
- 55
- 56
- 57
- 58
- 59
- 60
- 61
- 62
- 63
- 64
- 65
- 66
- 67
- 68
- 69
- 70
- 71
- 72
- 73
- 74
- 75
- 76
- 77
- 78
- 79
- 80
- 81
- 82
- 83
- 84

Citation

The initial crystal structure used to perform phonon calculation is obtained from the Materials Project. The phonon band structure paths are determined using SeeK-path. More details about how to obtain the crystal structure, how to determine the band structure paths, and those citations are found at References and citations.

License

The contents of this web page are licensed under a Creative Commons 4.0 Attribution International License.

license